4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

C27H22FN9O6 — CID 91258355

About 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91258355) has the molecular formula C27H22FN9O6 and a molecular weight of 587.53 g/mol. Its IUPAC name is 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 91258355
• Molecular Formula: C27H22FN9O6
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.17
• IUPAC Name: 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nnnn12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H22FN9O6/c1-12(14-3-5-15(6-4-14)26(42)43)32-25(41)19-9-18(33-27-34-35-36-37(19)27)24(40)31-10-13-2-7-17(28)16(8-13)11-30-21-20(29)22(38)23(21)39/h2-9,12,30H,10-11,29H2,1H3,(H,31,40)(H,32,41)(H,42,43)/t12-/m1/s1
• InChIKey: VJZLVZMCIKJWSA-GFCCVEGCSA-N
• XLogP: 0.57
• TPSA: 223.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 91258355) is 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nnnn12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is VJZLVZMCIKJWSA-GFCCVEGCSA-N. The full InChI is InChI=1S/C27H22FN9O6/c1-12(14-3-5-15(6-4-14)26(42)43)32-25(41)19-9-18(33-27-34-35-36-37(19)27)24(40)31-10-13-2-7-17(28)16(8-13)11-30-21-20(29)22(38)23(21)39/h2-9,12,30H,10-11,29H2,1H3,(H,31,40)(H,32,41)(H,42,43)/t12-/m1/s1.

What are the key properties of 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 587.53 g/mol, XLogP of 0.57, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91258355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).